ACCESSION: MSBNK-Eawag-EQ01077103
RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10771
CH$NAME: Dorzolamide
CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N2O4S3
CH$EXACT_MASS: 324.02722
CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)
CH$LINK: CAS 1209-66-1
CH$LINK: PUBCHEM CID:5284549
CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3042
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.509 min
MS$FOCUSED_ION: BASE_PEAK 325.0341
MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0f7a-0930000000-e1512486bebb9d36ceb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0544 C6H7+ 1 79.0542 2.05
  91.0543 C7H7+ 1 91.0542 1.01
  95.0495 C6H7O+ 1 95.0491 3.77
  97.011 C5H5S+ 1 97.0106 3.94
  123.0266 C7H7S+ 1 123.0263 2.68
  135.0263 C8H7S+ 2 135.0263 -0.28
  136.0341 C8H8S+ 2 136.0341 -0.51
  151.0212 C8H7OS+ 2 151.0212 0.02
  153.9909 C7H6S2+ 1 153.9905 2.16
  154.9623 C6H3OS2+ 1 154.962 1.82
  155.9697 C6H4OS2+ 1 155.9698 -0.72
  198.9883 C8H7O2S2+ 2 198.9882 0.38
  202.0777 C8H14N2O2S+ 1 202.0771 3.37
  202.929 C6H3O2S3+ 1 202.929 0.17
  215.0068 C8H9NO2S2+ 1 215.0069 -0.37
  216.0148 C8H10NO2S2+ 1 216.0147 0.34
  218.9475 C6H5NO2S3+ 1 218.9477 -0.69
  235.9504 C6H6NO3S3+ 1 235.9504 -0.31
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.0544 646825.7 35
  91.0543 937842.9 51
  95.0495 375404 20
  97.011 240212 13
  123.0266 377012.9 20
  135.0263 15038591 827
  136.0341 5701844.5 313
  151.0212 14959816 822
  153.9909 517990.8 28
  154.9623 672066.9 36
  155.9697 1198169.1 65
  198.9883 18164202 999
  202.0777 5594929 307
  202.929 477892.8 26
  215.0068 4577542.5 251
  216.0148 2833475.2 155
  218.9475 1269373.4 69
  235.9504 7749759 426
//
